Novaluron, a chitin synthesis inhibitor that belongs to the benzoylphenyl urea insecticides, is used against pests of vegetables. The dissipation kinetics of novaluron in cowpea, eggplant, and okra...
{"title":"Dissipation kinetics and decontamination of novaluron residues in cowpea, eggplant, and okra","authors":"Vijayasminidevi Vijayasree, Hebsy Bai, Sailajakumari Madappallikunnil Sarojiniamma","doi":"10.1080/02772248.2024.2330354","DOIUrl":"https://doi.org/10.1080/02772248.2024.2330354","url":null,"abstract":"Novaluron, a chitin synthesis inhibitor that belongs to the benzoylphenyl urea insecticides, is used against pests of vegetables. The dissipation kinetics of novaluron in cowpea, eggplant, and okra...","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"53 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140168787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AbstractBioremediation is one of the most effective strategies to reduce pollution of oil contaminated environments. In this study, the ability of selected bacterial strains to degrade crude oil and its components was evaluated through growth experiments and gas chromatographic analysis. The strains were taxonomically characterized as Alcanivorax, Labrenzia, Halomonas, Acinetobacter, Alcaligenes, Pseudomonas and Brevundimonas. Four different bacterial consortia were constructed and their biodegradation capabilities were evaluated. One of them showing high degradation capability of aliphatic and polycyclic aromatic hydrocarbons has been used for bioaugmentation in a microcosm for 30 days, and its bioremediation potential showed significant reduction of hydrocarbons in contaminated sediments.Keywords: Hydrocarbons degrading bacteriabiodegradationmicrobial consortiaallochthonous bioaugmentationbioremediationDisclaimerAs a service to authors and researchers we are providing this version of an accepted manuscript (AM). Copyediting, typesetting, and review of the resulting proofs will be undertaken on this manuscript before final publication of the Version of Record (VoR). During production and pre-press, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal relate to these versions also. AcknowledgmentsWe thank all of the members in our academic group for helping us to complete the experiments
{"title":"Artificial bacterial consortium for bioremediation of hydrocarbon polluted sites","authors":"Mouna Mahjoubi, Simone Cappello, Yasmine Souissi, Sabrina Patania, Ameur Cherif","doi":"10.1080/02772248.2023.2274577","DOIUrl":"https://doi.org/10.1080/02772248.2023.2274577","url":null,"abstract":"AbstractBioremediation is one of the most effective strategies to reduce pollution of oil contaminated environments. In this study, the ability of selected bacterial strains to degrade crude oil and its components was evaluated through growth experiments and gas chromatographic analysis. The strains were taxonomically characterized as Alcanivorax, Labrenzia, Halomonas, Acinetobacter, Alcaligenes, Pseudomonas and Brevundimonas. Four different bacterial consortia were constructed and their biodegradation capabilities were evaluated. One of them showing high degradation capability of aliphatic and polycyclic aromatic hydrocarbons has been used for bioaugmentation in a microcosm for 30 days, and its bioremediation potential showed significant reduction of hydrocarbons in contaminated sediments.Keywords: Hydrocarbons degrading bacteriabiodegradationmicrobial consortiaallochthonous bioaugmentationbioremediationDisclaimerAs a service to authors and researchers we are providing this version of an accepted manuscript (AM). Copyediting, typesetting, and review of the resulting proofs will be undertaken on this manuscript before final publication of the Version of Record (VoR). During production and pre-press, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal relate to these versions also. AcknowledgmentsWe thank all of the members in our academic group for helping us to complete the experiments","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134902556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-24DOI: 10.1080/02772248.2023.2274575
Melanie Voigt, Jean-Michel Dluziak, Nils Wellen, Victoria Langerbein, Martin Jaeger
AbstractTetracycline antibiotics found in waters worldwide pose a tremendous ecological and human health hazard due to bacterial resistances. Various processes are currently investigated to eliminate such anthropogenic micropollutants, among them advanced oxidation processes, where hydroxyl radicals cause disintegration of many organic substances. For mechanistic understanding and optimization for potential in-field use, kinetic descriptions and chemical reaction knowledge are important. Structural identification, quantitation and kinetic description of the substances are investigated via a univariate method, i.e. high-performance liquid-chromatography coupled with mass spectrometry and curve-fitting, and a multivariate method, i.e. absorption spectroscopy and curve resolution-alternating least squares fitting. The latter represented a fast, non-laborious analytical method. The univariate approach revealed four known and two new transformation products. First-order kinetics with follow-up reactions were observed. The univariate method yielded rate constants of about 0.33 min−1 for the degradation of both tetracyclines and distinct rate constants for transformation products, while rate constants of about 0.22 and 0.27 min−1 and an overall rate constant for non-identified transformation products were obtained from multivariate analysis due to the insufficient discriminatory power. Structural characterization, fast and easy kinetic parameter determination of photoinduced degradation may contribute to optimize advanced oxidation processes for the removal of antibiotics from waste water.Keywords: MCR-ALStetracyclineoxytetracyclineAOPskinetic determinationHPLC-HRMSDisclaimerAs a service to authors and researchers we are providing this version of an accepted manuscript (AM). Copyediting, typesetting, and review of the resulting proofs will be undertaken on this manuscript before final publication of the Version of Record (VoR). During production and pre-press, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal relate to these versions also. Disclosure statementNo potential conflict of interest was reported by the authors.Availability of data and materialData can be obtained upon request from the corresponding author.
{"title":"Univariate and multivariate kinetic and structural analysis of photoinduced tetracycline degradation","authors":"Melanie Voigt, Jean-Michel Dluziak, Nils Wellen, Victoria Langerbein, Martin Jaeger","doi":"10.1080/02772248.2023.2274575","DOIUrl":"https://doi.org/10.1080/02772248.2023.2274575","url":null,"abstract":"AbstractTetracycline antibiotics found in waters worldwide pose a tremendous ecological and human health hazard due to bacterial resistances. Various processes are currently investigated to eliminate such anthropogenic micropollutants, among them advanced oxidation processes, where hydroxyl radicals cause disintegration of many organic substances. For mechanistic understanding and optimization for potential in-field use, kinetic descriptions and chemical reaction knowledge are important. Structural identification, quantitation and kinetic description of the substances are investigated via a univariate method, i.e. high-performance liquid-chromatography coupled with mass spectrometry and curve-fitting, and a multivariate method, i.e. absorption spectroscopy and curve resolution-alternating least squares fitting. The latter represented a fast, non-laborious analytical method. The univariate approach revealed four known and two new transformation products. First-order kinetics with follow-up reactions were observed. The univariate method yielded rate constants of about 0.33 min−1 for the degradation of both tetracyclines and distinct rate constants for transformation products, while rate constants of about 0.22 and 0.27 min−1 and an overall rate constant for non-identified transformation products were obtained from multivariate analysis due to the insufficient discriminatory power. Structural characterization, fast and easy kinetic parameter determination of photoinduced degradation may contribute to optimize advanced oxidation processes for the removal of antibiotics from waste water.Keywords: MCR-ALStetracyclineoxytetracyclineAOPskinetic determinationHPLC-HRMSDisclaimerAs a service to authors and researchers we are providing this version of an accepted manuscript (AM). Copyediting, typesetting, and review of the resulting proofs will be undertaken on this manuscript before final publication of the Version of Record (VoR). During production and pre-press, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal relate to these versions also. Disclosure statementNo potential conflict of interest was reported by the authors.Availability of data and materialData can be obtained upon request from the corresponding author.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"44 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135267949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-31DOI: 10.1080/02772248.2023.2203493
M. Chadwick, N. Bury
Abstract Antifouling paints may contain copper which prevents the attachment and growth of organisms on vessel hulls. In the study, estuarine copper concentrations and its dispersal are determined as well as whole-body copper burden of Mytilus edulis deployed at 8 sites in the estuary, following boat wash-down in Lymington estuary, United Kingdom. The copper concentrations half a meter away from a boat wash-down was quickly diluted within 4 h. But 24 h following a wash down, copper levels remained 10- to 20-fold elevated above the levels 30 m away from the source. Copper concentrations in the sediment half a meter from the point source were about 100-fold greater than within the marina but the marina sediment concentrations were still above the effect range low. Mortality of M. edulis was not observed, but copper body burden 24 h following a wash down event was up to tenfold elevated for 5 d before returning to normal within 21 d.
{"title":"Estuarine copper concentrations following boat-wash down and subsequent accumulation in blue mussels","authors":"M. Chadwick, N. Bury","doi":"10.1080/02772248.2023.2203493","DOIUrl":"https://doi.org/10.1080/02772248.2023.2203493","url":null,"abstract":"Abstract Antifouling paints may contain copper which prevents the attachment and growth of organisms on vessel hulls. In the study, estuarine copper concentrations and its dispersal are determined as well as whole-body copper burden of Mytilus edulis deployed at 8 sites in the estuary, following boat wash-down in Lymington estuary, United Kingdom. The copper concentrations half a meter away from a boat wash-down was quickly diluted within 4 h. But 24 h following a wash down, copper levels remained 10- to 20-fold elevated above the levels 30 m away from the source. Copper concentrations in the sediment half a meter from the point source were about 100-fold greater than within the marina but the marina sediment concentrations were still above the effect range low. Mortality of M. edulis was not observed, but copper body burden 24 h following a wash down event was up to tenfold elevated for 5 d before returning to normal within 21 d.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"45 1","pages":"111 - 127"},"PeriodicalIF":0.0,"publicationDate":"2023-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82565900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-10DOI: 10.1080/02772248.2023.2212827
Miaomiao Guan, Guanpeng Qi, Zuojing Li, X. Hou
Abstract Of 47 endocrine-disrupting chemicals (EDCs) collected from literature and related to breast cancer, not all were tested in a toxicity forecaster (ToxCast) program of the US-Environmental Protection Agency (EPA). Therefore, deep learning models based on the toxicity data in that database have been used to predict the molecular toxicity of the untested EDCs. Combined with the values of median lethal doses (LDs), six potential targets of EDCs related to breast cancer have been identified, viz. MYC proto-oncogene, urokinase plasminogen activator receptor (PLAUR), cytochrome P450 4 A 11, nuclear receptor 1 H 2 (NR1H2), peroxisome proliferator-activated receptor alpha (PPARA), and hypoxia-inducible factor 1 alpha (HIF1A).
{"title":"Potential targets of endocrine-disrupting chemicals related to breast cancer identified by ToxCast and deep learning models","authors":"Miaomiao Guan, Guanpeng Qi, Zuojing Li, X. Hou","doi":"10.1080/02772248.2023.2212827","DOIUrl":"https://doi.org/10.1080/02772248.2023.2212827","url":null,"abstract":"Abstract Of 47 endocrine-disrupting chemicals (EDCs) collected from literature and related to breast cancer, not all were tested in a toxicity forecaster (ToxCast) program of the US-Environmental Protection Agency (EPA). Therefore, deep learning models based on the toxicity data in that database have been used to predict the molecular toxicity of the untested EDCs. Combined with the values of median lethal doses (LDs), six potential targets of EDCs related to breast cancer have been identified, viz. MYC proto-oncogene, urokinase plasminogen activator receptor (PLAUR), cytochrome P450 4 A 11, nuclear receptor 1 H 2 (NR1H2), peroxisome proliferator-activated receptor alpha (PPARA), and hypoxia-inducible factor 1 alpha (HIF1A).","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"37 1","pages":"128 - 143"},"PeriodicalIF":0.0,"publicationDate":"2023-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76819857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-07DOI: 10.1080/02772248.2023.2211700
Jianhua Wang, Wanting Zhang
Abstract Ag2O@g-C3N4 catalysts with p-n heterostructure were prepared by the hydrothermal method. The catalysts were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectric spectroscopy, and UV/visible light spectroscopy. Ag2O nanoparticles were uniformly distributed on the surface of g-C3N4 and a heterostructure was formed. The sample Ag2O@g-C3N4 degraded methylene blue (MB) dye by visible light, which showed that it had good photocatalytic activity. Under the same catalytic conditions, the catalytic efficiency of Ag2O@g-C3N4 is two times higher than that of pure g-C3N4. The improvement in catalytic efficiency is due to the formation of heterostructure between Ag2O and g-C3N4, which greatly reduces the recombination rate of electrons and holes. At the same time, Ag is a good electron trapping agent, which increases the mobility of electrons and holes and inhibits the photoetching of Ag2O. Finally, the photocatalytic principle of Ag2O@ g-C3N4 was analyzed for its excellent photocatalytic performance.
{"title":"Oxidative degradation of methylene blue by Ag2O@g-C3N4 photocatalysts under visible light","authors":"Jianhua Wang, Wanting Zhang","doi":"10.1080/02772248.2023.2211700","DOIUrl":"https://doi.org/10.1080/02772248.2023.2211700","url":null,"abstract":"Abstract Ag2O@g-C3N4 catalysts with p-n heterostructure were prepared by the hydrothermal method. The catalysts were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectric spectroscopy, and UV/visible light spectroscopy. Ag2O nanoparticles were uniformly distributed on the surface of g-C3N4 and a heterostructure was formed. The sample Ag2O@g-C3N4 degraded methylene blue (MB) dye by visible light, which showed that it had good photocatalytic activity. Under the same catalytic conditions, the catalytic efficiency of Ag2O@g-C3N4 is two times higher than that of pure g-C3N4. The improvement in catalytic efficiency is due to the formation of heterostructure between Ag2O and g-C3N4, which greatly reduces the recombination rate of electrons and holes. At the same time, Ag is a good electron trapping agent, which increases the mobility of electrons and holes and inhibits the photoetching of Ag2O. Finally, the photocatalytic principle of Ag2O@ g-C3N4 was analyzed for its excellent photocatalytic performance.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"56 1","pages":"60 - 74"},"PeriodicalIF":0.0,"publicationDate":"2023-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82889208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-04-17DOI: 10.1080/02772248.2023.2203494
Zizhan Sun, Xiaoyu Wang, Qianmin Cong, Xu Zhang, C. Fan, L. Pei
Abstract Calcium aluminate nanoflakes possessing a single crystalline orthorhombic Ca5Al6O14 phase and a thickness of about 50 nm were synthesized via a simple route. The elements O, Al, and Ca were confirmed in the nanoflakes by element mapping and X-ray photoelectron spectroscopy. Formation and growth of the nanoflakes can be explained by a nucleation and crystalline growth process. The nanoflakes exhibit a band gap of 3.87 eV which entails good photocatalytic activity towards gentian violet which, in aqueous solution at a concentration of 10 mg L−1, can be entirely degraded within 100 min upon irradiation of a 175 W mercury lamp using 1 g L−1 calcium aluminate nanoflakes as catalyst. The reaction rate constant is 0.032 min−1 which is six times higher than that using calcium aluminate nanostructures obtained from different conditions. The nanoflakes are recoverable and possess good stability for the gentian violet degradation.
摘要:采用简单的方法合成了具有Ca5Al6O14晶相、厚度约为50 nm的铝酸钙纳米片。通过元素作图和x射线光电子能谱分析，确定了O、Al和Ca元素在纳米薄片中的存在。纳米片的形成和生长可以用成核和结晶生长过程来解释。该纳米片的禁带宽度为3.87 eV，对龙胆紫具有良好的光催化活性。龙胆紫在浓度为10 mg L−1的水溶液中，以1 g L−1的铝酸钙纳米片为催化剂，175 W汞灯照射100 min即可完全降解。反应速率常数为0.032 min−1，是不同条件下铝酸钙纳米结构反应速率的6倍。该纳米薄片具有可回收性，对龙胆紫的降解具有良好的稳定性。
{"title":"Synthesis of calcium aluminate nanoflakes for degradation of organic pollutants","authors":"Zizhan Sun, Xiaoyu Wang, Qianmin Cong, Xu Zhang, C. Fan, L. Pei","doi":"10.1080/02772248.2023.2203494","DOIUrl":"https://doi.org/10.1080/02772248.2023.2203494","url":null,"abstract":"Abstract Calcium aluminate nanoflakes possessing a single crystalline orthorhombic Ca5Al6O14 phase and a thickness of about 50 nm were synthesized via a simple route. The elements O, Al, and Ca were confirmed in the nanoflakes by element mapping and X-ray photoelectron spectroscopy. Formation and growth of the nanoflakes can be explained by a nucleation and crystalline growth process. The nanoflakes exhibit a band gap of 3.87 eV which entails good photocatalytic activity towards gentian violet which, in aqueous solution at a concentration of 10 mg L−1, can be entirely degraded within 100 min upon irradiation of a 175 W mercury lamp using 1 g L−1 calcium aluminate nanoflakes as catalyst. The reaction rate constant is 0.032 min−1 which is six times higher than that using calcium aluminate nanostructures obtained from different conditions. The nanoflakes are recoverable and possess good stability for the gentian violet degradation.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"38 1","pages":"42 - 59"},"PeriodicalIF":0.0,"publicationDate":"2023-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84930507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-04-05DOI: 10.1080/02772248.2023.2199996
Jūratė Česynaitė, M. Praspaliauskas, G. Sujetovienė
Abstract Contamination of shooting range soil with trace metal(loid)s, especially Pb, is an important issue due to its potential environmental hazards. The aim of the study was to evaluate the bioavailability and toxicity of Sb, Fe, and Ni to lettuce (Lactuca sativa L.) grown in highly contaminated soil (Pb 0.4—55 g kg−1, Sb < 0.5 g kg−1) of a civilian shooting range. Lettuce growth was negatively affected, especially of plants grown in the most highly contaminated soil, which was near the target lines, where roots accumulated Pb up to 40 g kg−1 (max 56 g kg−1), 10 times higher than in the shoots. Sb, Fe, and Ni were also accumulated in the roots, but their translocation to the shoots was low.
摘要射击场土壤中痕量金属特别是铅的污染具有潜在的环境危害，是一个重要的问题。本研究的目的是评价Sb、Fe和Ni对种植在民用射击场高污染土壤(Pb 0.4 ~ 55 g kg - 1, Sb < 0.5 g kg - 1)中的生菜(Lactuca sativa L.)的生物有效性和毒性。生菜生长受到负面影响，特别是在污染最严重的土壤中生长的植株，靠近目标线，其根累积Pb高达40 g kg - 1(最大56 g kg - 1)，比芽高10倍。Sb、Fe、Ni在根系中也有积累，但向枝条的转运较少。
{"title":"Bioaccumulation of trace metal(loid)s and toxic response of Lactuca sativa grown in shooting range soil","authors":"Jūratė Česynaitė, M. Praspaliauskas, G. Sujetovienė","doi":"10.1080/02772248.2023.2199996","DOIUrl":"https://doi.org/10.1080/02772248.2023.2199996","url":null,"abstract":"Abstract Contamination of shooting range soil with trace metal(loid)s, especially Pb, is an important issue due to its potential environmental hazards. The aim of the study was to evaluate the bioavailability and toxicity of Sb, Fe, and Ni to lettuce (Lactuca sativa L.) grown in highly contaminated soil (Pb 0.4—55 g kg−1, Sb < 0.5 g kg−1) of a civilian shooting range. Lettuce growth was negatively affected, especially of plants grown in the most highly contaminated soil, which was near the target lines, where roots accumulated Pb up to 40 g kg−1 (max 56 g kg−1), 10 times higher than in the shoots. Sb, Fe, and Ni were also accumulated in the roots, but their translocation to the shoots was low.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"39 1","pages":"28 - 41"},"PeriodicalIF":0.0,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90396660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-16DOI: 10.1080/02772248.2023.2180004
G. Restrepo
{"title":"Rainer Brüggemann: pioneer of ordering theory in chemistry and environmental sciences","authors":"G. Restrepo","doi":"10.1080/02772248.2023.2180004","DOIUrl":"https://doi.org/10.1080/02772248.2023.2180004","url":null,"abstract":"","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"1 1","pages":"144 - 146"},"PeriodicalIF":0.0,"publicationDate":"2023-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81467041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-15DOI: 10.1080/02772248.2023.2181348
A. Toropova, A. Toropov, A. Roncaglioni, E. Benfenati
Abstract Binding to acetylcholinesterase (AChE k1) may cause toxic effects in humans. Organophosphates simultaneously are both dangerous and useful substances. Dangerous since they are employed in chemical warfare and useful when they are applied as pesticides. Here, we suggest the models for organophosphates binding to AChE k1 developed via representing the molecular structure by a simplified molecular input-line entry system using so-called optimal descriptors calculated with the Monte Carlo technique using the Correlation and Logic (CORAL) free software available on the Internet (http://www.insilico.eu/coral). Quantitative structure-activity relationships (QSARs) serve to develop predictive models for organophosphates. The predictive potential of these models is quite good: the determination coefficient for the validation set ranged from 0.87 to 0.90. These models were built up according to the principle ‘QSARs is a random event’, that is, predictive potential of an approach should be checked up with several splits of available data into the training and test sets. The special scheme of mechanistic interpretation definition is represented. The mechanistic interpretation is based on probabilities of molecular features to be in the sub-group of promoters of increase for endpoint or in sub-group of promoters of it is decrease.
{"title":"Binding organophosphate pesticides to acetylcholinesterase: risk assessment using the Monte Carlo method","authors":"A. Toropova, A. Toropov, A. Roncaglioni, E. Benfenati","doi":"10.1080/02772248.2023.2181348","DOIUrl":"https://doi.org/10.1080/02772248.2023.2181348","url":null,"abstract":"Abstract Binding to acetylcholinesterase (AChE k1) may cause toxic effects in humans. Organophosphates simultaneously are both dangerous and useful substances. Dangerous since they are employed in chemical warfare and useful when they are applied as pesticides. Here, we suggest the models for organophosphates binding to AChE k1 developed via representing the molecular structure by a simplified molecular input-line entry system using so-called optimal descriptors calculated with the Monte Carlo technique using the Correlation and Logic (CORAL) free software available on the Internet (http://www.insilico.eu/coral). Quantitative structure-activity relationships (QSARs) serve to develop predictive models for organophosphates. The predictive potential of these models is quite good: the determination coefficient for the validation set ranged from 0.87 to 0.90. These models were built up according to the principle ‘QSARs is a random event’, that is, predictive potential of an approach should be checked up with several splits of available data into the training and test sets. The special scheme of mechanistic interpretation definition is represented. The mechanistic interpretation is based on probabilities of molecular features to be in the sub-group of promoters of increase for endpoint or in sub-group of promoters of it is decrease.","PeriodicalId":23210,"journal":{"name":"Toxicological & Environmental Chemistry","volume":"36 1","pages":"19 - 27"},"PeriodicalIF":0.0,"publicationDate":"2023-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86765724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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